MolNFT v1 · #168031 · protein

Structure of phosphorylated apo IRE1

6W3C · SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1: “Structure of phosphorylated apo IRE1”. X-ray diffraction, 19 pockets (best druggability 0.77). MolNFT v1 #168031 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6W3C
Type: protein
Length: 1,617 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1
EC: 2.7.11.1, 3.1.26.-
UniProt: O75460
Pockets: 19 · best druggability 0.77

Structure

x-ray diffraction · 2 distinct chains · 43% helix, 14% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1 (EC 2.7.11.1, 3.1.26.-)	protein	405	43% helix, 14% strand	O75460
B, C, D	SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1 (EC 2.7.11.1, 3.1.26.-)	protein	404	44% helix, 14% strand	O75460

Pockets

19 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	788	0.77	0.81	59	empty
2	772	0.76	0.81	61	empty
3	551	0.76	0.83	70	empty
4	784	0.73	0.78	68	empty
5	371	0.72	0.83	35	empty

Interfaces

3 interfaces between chains.

A–C · 1465 Å² buried · 35 hydrogen bonds · protein-protein
B–D · 1456 Å² buried · 31 hydrogen bonds · protein-protein
A–B · 810 Å² buried · 9 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 12 modified (phosphorylation).

Compared structures

6W3C · Structure of phosphorylated apo IRE1 · the same entry in another collection · chain D against D, TM-score 1.00
O75460 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE… · a predicted model of the same protein · chain A against A, TM-score 0.99

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt O75460
Elsewhere: RCSB PDB 6W3C · PDBe 6W3C · UniProt O75460

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